Minimal psi4 for testing purposes

Hi guys,

I’m trying to build a docker image for psi4 for the purpose of testing. For that I’d like to delete as many files as I can while still having psi4 run a basic test, but I’m not sure what I can delete and still have psi4 work. Currently I’m running rm -r build cmake media doc tests but the install is still fairly large (~300MB.) I’m wondering if there are any more portions of the install I can safely remove and still have psi4 be testable.

Hi. Is this about the source directory (perhaps even the git repo with .git ?) or the dir where psi4 is installed?

the directory where psi4 is installed (since I believe that’s all you need to run the code)

Looks like your setup installs PSI4 into the src directory?
The install dir contains only bin include lib share

My local psi4 install is 112Mb large.

./share/cmake can be deleted.

From ./share/psi4/ you have to keep basis. Though ofc you can delete basis sets that you dont plan on using. This dir is quite large.

databases can be deleted unless you want to use
plugin can be deleted unless you want to use
grids, scripts, and samples are not needed during normal psi4 execution AFAIK.
fsapt not sure. I think it just has helpful tools but they are not called internally.
quadratures are needed for SAPT0 calculations.

thanks so much! For whatever reason I didn’t realize the distinction between install directories and source directories :sweat_smile:.

From what I understand of Docker layers you need to add your rm statement to your build statement. Otherwise it won’t save any space.